TmH3Pd
Alexandria ALEXAlex-ID: agm007804627 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_2256_spg15
Tm3H2Pd9 Tm(HPd)4 TmH3
2025-05-26 21:54:34
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007804627).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
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# CIF generated by HEAS from Alexandria entry agm007804627
data_agm007804627
_cell_length_a 6.09495
_cell_length_b 6.02655
_cell_length_c 6.30799
_cell_angle_alpha 70.04728
_cell_angle_beta 71.96382
_cell_angle_gamma 77.11847
_cell_volume 205.30109
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tm1 Tm 0.90405 0.17175 0.73796 1.00000
Tm2 Tm 0.05987 0.79172 0.30713 1.00000
Tm3 Tm 0.44588 0.67839 0.73289 1.00000
Tm4 Tm 0.63263 0.37214 0.27893 1.00000
H1 H 0.18403 0.93444 0.91388 1.00000
H2 H 0.10073 0.82796 0.62864 1.00000
H3 H 0.79906 0.05793 0.13792 1.00000
H4 H 0.93084 0.14213 0.39731 1.00000
H5 H 0.13927 0.39070 0.90835 1.00000
H6 H 0.79851 0.53514 0.49739 1.00000
H7 H 0.66952 0.86846 0.87218 1.00000
H8 H 0.28262 0.20783 0.49243 1.00000
H9 H 0.57178 0.33468 0.65134 1.00000
H10 H 0.70318 0.44020 0.90433 1.00000
H11 H 0.41041 0.68870 0.39118 1.00000
H12 H 0.32952 0.55658 0.12295 1.00000
Pd1 Pd 0.18773 0.30139 0.20757 1.00000
Pd2 Pd 0.57466 0.90540 0.17080 1.00000
Pd3 Pd 0.91811 0.63813 0.86279 1.00000
Pd4 Pd 0.35759 0.15633 0.78403 1.00000
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